N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide

• ChemBase编号: 762054
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c([nH]c2c1CNCC2)c1ccc(CNS(=O)(=O)C)cc1
• Canonical SMILES: CS(=O)(=O)NCc1ccc(cc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C14H18N4O2S/c1-21(19,20)16-8-10-2-4-11(5-3-10)14-17-12-6-7-15-9-13(12)18-14/h2-5,15-16H,6-9H2,1H3,(H,17,18)
• InChIKey: DVJMAMVEAYVWQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide
• IUPAC传统名: N-[(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)methyl]methanesulfonamide
• 别名: N-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.212878
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8731194
• LogD (pH = 7.4): -1.1480427
• Log P: -0.30979124
• 摩尔折射率: 91.6559 cm^3
• 极化性: 32.636936 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.33
• LOG S: -1.46
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3